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• W1992180744 endingPage "1021" @default.
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• W1992180744 abstract "AM1-SCF and AM1-SDCI calculations have been carried out for indigo and three conformers of N,N′1-diacetylindigo in their cis and trans configurations. The molecular structure of trans- N,N′1-diacetylindigo was determined by X-ray diffraction. The calculated ground-state data obtained within the SCF approximation (relative energies, structural parameters) are in excellent agreement with the corresponding experimental values. Potential energy curves (PEC) for the isomerization reaction cis/trans in several electronic states were obtained from AM1-SDCI calculations. For N,N′1-diacetylindigo the ground state PEC has a maximum at a torsion angle about the central CC bond of 90°, whereas the S1- and T11-state PEC's show minima at the corresponding geometry. For indigo itself significant barriers to the photoisomerization in the S1- and T11-excited states are predicted because of increased NH…OC hydrogen bonding. The results provide an explanation for the phototropic behaviour of N,N′1-diacetylindigo and the photostability of indigo. The calculated enthalpies of activation for the isomerization process cis → trans in the ground state compare well with available experimental data, thus rendering feasible the prediction of the thermal stability of cis isomers not yet synthesized." @default.
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• W1992180744 date "1993-04-01" @default.
• W1992180744 modified "2023-09-24" @default.
• W1992180744 title "AM1 and X-ray Studies of the Structures and Isomerization Reactions of Indigo Dyes" @default.
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• W1992180744 doi "https://doi.org/10.1002/cber.19931260423" @default.
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